4-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-N-[(2S,3R)-1,3-dihydroxy-1-(hydroxyamino)butan-2-yl]benzamide

C33H37N3O9 — CID 175055151

IUPAC4-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-N-[(2S,3R)-1,3-dihydroxy-1-(hydroxyamino)butan-2-yl]benzamide
SMILESCOc1ccc(COc2cnc(COc3ccc(C(=O)N[C@H](C(O)NO)[C@@H](C)O)cc3)cc2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C33H37N3O9/c1-21(37)31(33(39)36-40)35-32(38)24-8-14-28(15-9-24)43-20-25-16-29(44-18-22-4-10-26(41-2)11-5-22)30(17-34-25)45-19-23-6-12-27(42-3)13-7-23/h4-17,21,31,33,36-37,39-40H,18-20H2,1-3H3,(H,35,38)/t21-,31+,33?/m1/s1
InChIKeyPSCREQLQRZESRD-YXVFIXGTSA-N
MW619.67 g/mol
LogP3.61
Rot. Bonds16

About 4-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-N-[(2S,3R)-1,3-dihydroxy-1-(hydroxyamino)butan-2-yl]benzamide

4-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-N-[(2S,3R)-1,3-dihydroxy-1-(hydroxyamino)butan-2-yl]benzamide (PubChem CID 175055151) has the molecular formula C33H37N3O9 and a molecular weight of 619.67 g/mol. Its IUPAC name is 4-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-N-[(2S,3R)-1,3-dihydroxy-1-(hydroxyamino)butan-2-yl]benzamide.

Molecular Properties

Compound Name4-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-N-[(2S,3R)-1,3-dihydroxy-1-(hydroxyamino)butan-2-yl]benzamide
PubChem CID175055151
Molecular FormulaC33H37N3O9
Molecular Weight619.67 g/mol
Exact Mass619.25
IUPAC Name4-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-N-[(2S,3R)-1,3-dihydroxy-1-(hydroxyamino)butan-2-yl]benzamide
SMILESCOc1ccc(COc2cnc(COc3ccc(C(=O)N[C@H](C(O)NO)[C@@H](C)O)cc3)cc2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C33H37N3O9/c1-21(37)31(33(39)36-40)35-32(38)24-8-14-28(15-9-24)43-20-25-16-29(44-18-22-4-10-26(41-2)11-5-22)30(17-34-25)45-19-23-6-12-27(42-3)13-7-23/h4-17,21,31,33,36-37,39-40H,18-20H2,1-3H3,(H,35,38)/t21-,31+,33?/m1/s1
InChIKeyPSCREQLQRZESRD-YXVFIXGTSA-N
XLogP3.61
TPSA160.86 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.67
LogP ≤ 53.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[(4-methoxyphenyl)methoxy]phenyl]phenyl]ethanone
CID 14597431
2-[[3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]acetic acid
CID 175227608
1-[2,4-bis[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 11280801
1-[4-[(4-methoxyphenyl)methoxy]phenyl]butan-1-one
CID 134129695
4-[(4,6-dibenzhydryloxy-1,4-oxazin-3-yl)methoxy]-N-[(2S,3R)-1,3-dihydroxy-1-(hydroxyamino)butan-2-yl]benzamide
CID 175054237
N-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl]propan-2-amine
CID 79782732
N-[(2R)-3-methylbutan-2-yl]-4-(phenoxymethyl)benzamide
CID 41380086
4-methoxy-N-[1-[(4-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51155127
N-[2-(4-chloropyrazol-1-yl)ethyl]-4-[(4-methoxyphenoxy)methyl]benzamide
CID 19283405
4-[(4-methoxyphenoxy)methyl]-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 19292350
(4-methoxyphenyl)methyl N-[3-[[4-(aminomethyl)phenyl]methoxy]-4-methoxybenzoyl]carbamate
CID 57151569
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-methoxybenzamide
CID 58343536

Frequently Asked Questions

What is the IUPAC name of 4-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-N-[(2S,3R)-1,3-dihydroxy-1-(hydroxyamino)butan-2-yl]benzamide?
The IUPAC name of 4-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-N-[(2S,3R)-1,3-dihydroxy-1-(hydroxyamino)butan-2-yl]benzamide (CID 175055151) is 4-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-N-[(2S,3R)-1,3-dihydroxy-1-(hydroxyamino)butan-2-yl]benzamide.
What is the SMILES notation for 4-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-N-[(2S,3R)-1,3-dihydroxy-1-(hydroxyamino)butan-2-yl]benzamide?
The canonical SMILES for 4-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-N-[(2S,3R)-1,3-dihydroxy-1-(hydroxyamino)butan-2-yl]benzamide is COc1ccc(COc2cnc(COc3ccc(C(=O)N[C@H](C(O)NO)[C@@H](C)O)cc3)cc2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-N-[(2S,3R)-1,3-dihydroxy-1-(hydroxyamino)butan-2-yl]benzamide?
The InChIKey is PSCREQLQRZESRD-YXVFIXGTSA-N. The full InChI is InChI=1S/C33H37N3O9/c1-21(37)31(33(39)36-40)35-32(38)24-8-14-28(15-9-24)43-20-25-16-29(44-18-22-4-10-26(41-2)11-5-22)30(17-34-25)45-19-23-6-12-27(42-3)13-7-23/h4-17,21,31,33,36-37,39-40H,18-20H2,1-3H3,(H,35,38)/t21-,31+,33?/m1/s1.
What are the key properties of 4-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-N-[(2S,3R)-1,3-dihydroxy-1-(hydroxyamino)butan-2-yl]benzamide?
4-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-N-[(2S,3R)-1,3-dihydroxy-1-(hydroxyamino)butan-2-yl]benzamide has a molecular weight of 619.67 g/mol, XLogP of 3.61, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]methoxy]-N-[(2S,3R)-1,3-dihydroxy-1-(hydroxyamino)butan-2-yl]benzamide is sourced from PubChem (CID 175055151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).